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All results from a given calculation for SiH3Br (bromosilane)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-2863.362604
Energy at 298.15K-2863.368729
HF Energy-2863.102466
Nuclear repulsion energy149.125302
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2285 2166 57.70      
2 A1 957 908 357.90      
3 A1 435 412 41.33      
4 E 2301 2181 97.31      
4 E 2301 2181 97.31      
5 E 965 915 67.58      
5 E 965 915 67.58      
6 E 644 610 21.97      
6 E 644 610 21.97      

Unscaled Zero Point Vibrational Energy (zpe) 5748.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5449.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
ABC
2.81813 0.13963 0.13963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.486
Br2 0.000 0.000 0.762
H3 0.000 1.407 -1.956
H4 1.218 -0.703 -1.956
H5 -1.218 -0.703 -1.956

Atom - Atom Distances (Å)
  Si1 Br2 H3 H4 H5
Si12.24821.48321.48321.4832
Br22.24823.06093.06093.0609
H31.48323.06092.43632.4363
H41.48323.06092.43632.4363
H51.48323.06092.43632.4363

picture of bromosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 Si1 H3 108.492 Br2 Si1 H4 108.492
Br2 Si1 H5 108.492 H3 Si1 H4 110.433
H3 Si1 H5 110.433 H4 Si1 H5 110.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability